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一种具有高容量的离子电池阴极材料

Shuping Huang¹, Benjamin E Wilson¹, Bo Wang¹

¹Department of Chemistry, Chemical Theory Center, and Supercomputing Institute and ‡Department of Chemistry, University of Minnesota , 207 Pleasant Street S.E., Minneapolis, Minnesota 55455-0431, United States.

Journal of the American Chemical Society

|August 13, 2015

概括

这项研究探讨了氧化 (Li8ZrO6) 作为高容量阴极材料. 用添加的Li8ZrO6显示出有前途的电化学性能,分析了电池应用的结构变化和电荷流量.

科学领域:

材料科学
电化学
计算化学

背景情况:

开发高容量阴极材料对于先进的电池技术至关重要.
氧化 (Li8ZrO6) 是一种具有高能量密度的新材料.

研究的目的:

研究Li8ZrO6的充电/放电行为.
分析提取过程中的结构和能量变化.
评估用于实际电池应用的添加Li8ZrO6.

主要方法:

试验静电充/放电循环.
理论上的量子力学计算.
分析结构和电荷流动.

主要成果:

在Li8ZrO6中偏好从四面体位点提取.
在初始解时,计算的平均电压为4.04 eV.
用添加的Li8ZrO6复合物实现了初始放电容量>200 mAh/g.
在提取三个原子后,结构扭曲会显著增加.

结论:

在动力学上优于分解.
8ZrO6具有作为高容量阴极材料的潜力.
和碳化合物增强了电化学性能.

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